2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

C23H22FN3O — CID 24777443

IUPAC2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2cc(C#N)c(N3CC=C(c4ccc(F)cc4)CC3)nc2C1
InChIInChI=1S/C23H22FN3O/c1-23(2)12-20-19(21(28)13-23)11-17(14-25)22(26-20)27-9-7-16(8-10-27)15-3-5-18(24)6-4-15/h3-7,11H,8-10,12-13H2,1-2H3
InChIKeyPZPBAVWLNLSXDG-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.54
Rot. Bonds2

About 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 24777443) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
PubChem CID24777443
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2cc(C#N)c(N3CC=C(c4ccc(F)cc4)CC3)nc2C1
InChIInChI=1S/C23H22FN3O/c1-23(2)12-20-19(21(28)13-23)11-17(14-25)22(26-20)27-9-7-16(8-10-27)15-3-5-18(24)6-4-15/h3-7,11H,8-10,12-13H2,1-2H3
InChIKeyPZPBAVWLNLSXDG-UHFFFAOYSA-N
XLogP4.54
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (CID 24777443) is 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is CC1(C)CC(=O)c2cc(C#N)c(N3CC=C(c4ccc(F)cc4)CC3)nc2C1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is PZPBAVWLNLSXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-23(2)12-20-19(21(28)13-23)11-17(14-25)22(26-20)27-9-7-16(8-10-27)15-3-5-18(24)6-4-15/h3-7,11H,8-10,12-13H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 375.45 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 24777443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).